1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 488418
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: COc1cc(CN2CCN(CC2)C2CCSCC2)cc2c1OCO2
• InChI: InChI=1S/C18H26N2O3S/c1-21-16-10-14(11-17-18(16)23-13-22-17)12-19-4-6-20(7-5-19)15-2-8-24-9-3-15/h10-11,15H,2-9,12-13H2,1H3
• InChIKey: BYLRBPJYHFUPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(thian-4-yl)piperazine
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0649382
• LogD (pH = 7.4): 0.57439834
• Log P: 2.0799847
• Molar Refractivity: 97.334 cm^3
• Polarizability: 38.380203 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -2.49